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BMJ

BMJ
Name:	(12R)-12-methyltetradecanoic acid
Formula:	C15 H30 O2
SMILES:	C(CC(CC)C)CCCCCCCCC(O)=O
InChi:	InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m1/s1
Definition date:	2017-08-14
Last modified:	2018-11-16
Release date:	2018-11-21
Identifier:	(12R)-12-methyltetradecanoic acid

BNV

BNV
Name:	(12S)-12-methyltetradecanoic acid
Formula:	C15 H30 O2
SMILES:	C(O)(CCCCCCCCCCC(C)CC)=O
InChi:	InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1
Definition date:	2017-08-14
Last modified:	2018-11-16
Release date:	2018-11-21
Identifier:	(12S)-12-methyltetradecanoic acid

FWE

FWE
Name:	4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
Formula:	C44 H38 N6 O12
SMILES:	COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O
InChi:	InChI=1S/C44H38N6O12/c1-22(20-23-4-14-28(51)15-5-23)39(54)46-26-10-6-24(7-11-26)41(56)49-33-21-34(45)50(43(33)58)27-12-8-25(9-13-27)40(55)47-31-18-16-29(35(52)37(31)61-2)42(57)48-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-21,33,51-53H,45H2,1-3H3,(H,46,54)(H,47,55)(H,48,57)(H,49,56)(H,59,60)/b22-20+/t33-/m0/s1
Definition date:	2018-08-03
Last modified:	2018-11-16
Release date:	2018-11-21
Identifier:	4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid

FWW

FWW
Name:	4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
Formula:	C44 H37 N5 O13
SMILES:	COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=O)C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(O)=O
InChi:	InChI=1S/C44H37N5O13/c1-22(20-23-4-14-28(50)15-5-23)39(54)45-26-10-6-24(7-11-26)41(56)48-33-21-34(51)49(43(33)58)27-12-8-25(9-13-27)40(55)46-31-18-16-29(35(52)37(31)61-2)42(57)47-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-20,33,50,52-53H,21H2,1-3H3,(H,45,54)(H,46,55)(H,47,57)(H,48,56)(H,59,60)/b22-20+/t33-/m0/s1
Definition date:	2018-08-09
Last modified:	2018-11-16
Release date:	2018-11-21
Identifier:	4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid

6V1

6V1
Name:	(2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid
Formula:	C9 H14 N2 O4 S
SMILES:	CCN1C(=O)C[CH](SC[CH](N)C(O)=O)C1=O
InChi:	InChI=1S/C9H14N2O4S/c1-2-11-7(12)3-6(8(11)13)16-4-5(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6+/m0/s1
Definition date:	2016-07-01
Last modified:	2018-11-10
Release date:	2016-08-17
Identifier:	(2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid

6WK

6WK
Name:	(2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid
Formula:	C7 H15 N O4 S3
SMILES:	N[CH](CSSC[CH](O)[CH](O)CS)C(O)=O
InChi:	InChI=1S/C7H15NO4S3/c8-4(7(11)12)2-14-15-3-6(10)5(9)1-13/h4-6,9-10,13H,1-3,8H2,(H,11,12)/t4-,5+,6+/m0/s1
Definition date:	2016-07-11
Last modified:	2018-11-10
Release date:	2016-10-12
Identifier:	(2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid

GUH

GUH
Name:	Mo6 cluster
Formula:	H20 Mo6 O26
SMILES:	O[Mo]1(O)(O)(O)[O+]2[Mo](O)(O)(O)(O)[O+]3[Mo]4(O)(O)(O)O[Mo]5(O)(O)(O)(O)[O+]6[Mo](O)(O)(O)(O)[O+]1[Mo]236(O)[O+]45
InChi:	InChI=1S/6Mo.20H2O.6O/h
Definition date:	2018-10-24
Last modified:	2018-11-09
Release date:	2018-11-14

GV2

GV2
Name:	3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide
Formula:	C28 H26 N6 O2
SMILES:	Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36
InChi:	InChI=1S/C28H26N6O2/c1-34-11-5-18-2-3-19(14-26(18)34)23-15-21(16-24-27(23)31-10-9-30-24)32-25-17-29-8-4-22(25)28(35)33-20-6-12-36-13-7-20/h2-5,8-11,14-17,20,32H,6-7,12-13H2,1H3,(H,33,35)
Definition date:	2018-10-11
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide

GV5

GV5
Name:	8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
Formula:	C22 H21 N5 O2 S
SMILES:	CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=O)cc4nccnc24
InChi:	InChI=1S/C22H21N5O2S/c1-27(2)17-6-4-5-15(11-17)18-12-16(13-19-22(18)25-10-9-24-19)26-20-14-23-8-7-21(20)30(3,28)29/h4-14,26H,1-3H3
Definition date:	2018-10-11
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine

GV8

GV8
Name:	8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
Formula:	C23 H18 N4 O3 S
SMILES:	Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)=O)cc5nccnc35
InChi:	InChI=1S/C23H18N4O3S/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3
Definition date:	2018-10-11
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine

GWN

GWN
Name:	Mo8 cluster
Formula:	H15 Mo8 O28
SMILES:	O[Mo]12(O)(O)O[Mo]34(O)(O)O[Mo]567(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O)[O+]8[Mo]%11%12(O)(O[Mo]%13(O)(O)([O+]1[Mo](O)(O5)([O+]23)([O+]46)[O+]%11%13)[O+]%10%12)[O+]79
InChi:	InChI=1S/8Mo.15H2O.13O/h
Definition date:	2018-10-24
Last modified:	2018-11-09
Release date:	2018-11-14

GWW

GWW
Name:	pentakis(oxidanyl)molybdenum
Formula:	H5 Mo O5
SMILES:	O[Mo](O)(O)(O)O
InChi:	InChI=1S/Mo.5H2O/h
Definition date:	2018-10-24
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	pentakis(oxidanyl)molybdenum

GX2

GX2
Name:	Mo14O47 cluster
Formula:	H17 Mo14 O47
SMILES:	O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O)(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O%13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%15)(O9)O[Mo](O)(O)(O%11)(O%14)O%17
InChi:	InChI=1S/14Mo.17H2O.30O/h
Definition date:	2018-10-26
Last modified:	2018-11-09
Release date:	2018-11-14

L7M

L7M
Name:	2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide
Formula:	C35 H37 Cl N4 O5 S
SMILES:	c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCCCNS(c4cccc5c4cccc5N(C)C)(=O)=O)=O
InChi:	InChI=1S/C35H37ClN4O5S/c1-23-29(30-21-26(45-4)17-18-32(30)40(23)35(42)24-13-15-25(36)16-14-24)22-34(41)37-19-5-6-20-38-46(43,44)33-12-8-9-27-28(33)10-7-11-31(27)39(2)3/h7-18,21,38H,5-6,19-20,22H2,1-4H3,(H,37,41)
Definition date:	2017-11-10
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide

KK4

KK4
Name:	3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one
Formula:	C30 H28 N4 O3
SMILES:	O=C1ON=C(N1)C(=C2/c4c(COc3c2cccc3)cc(cc4)Cn5c(CCC)nc6c5cccc6C)C
InChi:	InChI=1S/C30H28N4O3/c1-4-8-26-31-28-18(2)9-7-11-24(28)34(26)16-20-13-14-22-21(15-20)17-36-25-12-6-5-10-23(25)27(22)19(3)29-32-30(35)37-33-29/h5-7,9-15H,4,8,16-17H2,1-3H3,(H,32,33,35)/b27-19+
Definition date:	2018-08-10
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one

RM0

RM0
Name:	2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
Formula:	C15 H23 N3 O3
SMILES:	ON=Cc1nc(CCCCCN2CCOCC2)ccc1O
InChi:	InChI=1S/C15H23N3O3/c19-15-6-5-13(17-14(15)12-16-20)4-2-1-3-7-18-8-10-21-11-9-18/h5-6,12,19-20H,1-4,7-11H2/b16-12+
Definition date:	2017-10-30
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol

HQJ

HQJ
Name:	4-(3-chlorophenyl)-1H-imidazole
Formula:	C9 H7 Cl N2
SMILES:	c1(cccc(c1)c2cncn2)Cl
InChi:	InChI=1S/C9H7ClN2/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
Definition date:	2018-07-17
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	4-(3-chlorophenyl)-1H-imidazole

HQM

HQM
Name:	(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Formula:	C28 H37 N3 O3
SMILES:	CC(C)CN(C1CCCCC1)c3c(cc(C2C(C2)C(O)=O)cc3)NC(=O)Nc4ccc(cc4)C
InChi:	InChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
Definition date:	2018-07-17
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid

HQS

HQS
Name:	N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
Formula:	C11 H12 Br F N6 O4 S2
SMILES:	C(Sc2c(C(Nc1ccc(F)c(c1)Br)=NO)non2)CNS(N)(=O)=O
InChi:	InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
Definition date:	2018-07-17
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide

J0G

J0G
Name:	2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
Formula:	C23 H26 N4 O2
SMILES:	N(C(c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)ccc3)C
InChi:	InChI=1S/C23H26N4O2/c1-16(18-4-3-5-20(14-18)29-2)27-23(28)21-7-6-19(15-22(21)26-13-10-24)17-8-11-25-12-9-17/h3-9,11-12,14-16,26H,10,13,24H2,1-2H3,(H,27,28)/t16-/m1/s1
Definition date:	2018-08-01
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide

J0P

J0P
Name:	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
Formula:	C21 H18 N2 O3
SMILES:	n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)OCCO3)cc4
InChi:	InChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24)
Definition date:	2018-08-02
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide

7JB

7JB
Name:	~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
Formula:	C18 H17 N O4 S
SMILES:	CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
InChi:	InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
Definition date:	2016-11-02
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide

7JC

7JC
Name:	1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
Formula:	C18 H20 N4 O4 S2
SMILES:	CN1C(=O)N(Cc2sc(C)nc2)C(=O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4
InChi:	InChI=1S/C18H20N4O4S2/c1-11-19-9-12(27-11)10-22-16(23)14-8-13(4-5-15(14)21(3)17(22)24)28(25,26)20-18(2)6-7-18/h4-5,8-9,20H,6-7,10H2,1-3H3
Definition date:	2016-11-02
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide

9X7

9X7
Name:	ethyl 2-oxopropanoate
Formula:	C5 H8 O3
SMILES:	CCOC(=O)C(C)=O
InChi:	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
Definition date:	2017-06-21
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	ethyl 2-oxopropanoate

9Y0

9Y0
Name:	(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
Formula:	C39 H76 N O8 P
SMILES:	NCCOP(=O)(O)OCC(COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCCCCCCCCCCCCCC)=O
InChi:	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
Definition date:	2018-08-29
Last modified:	2018-11-09
Release date:	2018-11-14
Identifier:	(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate

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